pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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[
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0
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[
1.0838870350850864,
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[
1.0838870350850867,
6.45... | [
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[
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[
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0
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] | [
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55,
46,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-504729 | Fm-3m | Cs-F-Pd | 0 | 2.3065 | null | -0.000006 | 5,382.756633 | 21.243586 |
[
[
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[
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[
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[
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[
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] | [
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55,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149488> | P-3m1 | Cs-F-Pd | 0.016698 | null | null | 0 | 5,382.756633 | 20.726988 |
[
[
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[
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[
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[
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[... | [
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0,
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[
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] | [
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46,
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9,
9,
9,
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9,
9,
9,
9
] | [
1,
1,
1
] | mp-5972 | Imma | Cs-F-Pd | 0 | 0 | null | 0.01367 | 5,995.952075 | 45.530552 |
[
[
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[
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[
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[
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[
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1.8465669484361211,
... | [
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[
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] | [
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46,
46,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003512231> | Cmmm | Cs-F-Pd | 0.061138 | null | null | 0.001968 | 5,639.111486 | 48.158684 |
[
[
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[
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[
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[
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[
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3.1372145364073316,
-2.09189910... | [
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] | [
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46,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003498955> | P-31m | Cs-F-Pd | 0.046869 | null | null | 0.016374 | 5,810.158633 | 17.649105 |
[
[
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[
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0.957144821853610... | [
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] | [
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55,
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46,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149403> | C2/m | Cs-F-Pd | 0.045412 | null | null | 0.000011 | 5,590.47431 | 22.273119 |
[
[
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[
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[
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2.6240727984747667,
-1.7113003497315... | [
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[
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9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003738837> | C2/m | Cs-F-Pd | 0.086865 | null | null | -0.000076 | 5,590.47431 | 21.705494 |
[
[
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[
3.48... | [
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[
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] | [
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55,
46,
46,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270617> | C2/c | Cs-F-Pd | 0.00653 | null | null | -0.000006 | 5,590.47431 | 35.313797 |
[
[
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[
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[
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2.3889993120500725... | [
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[
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] | [
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41,
41,
41,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003292404> | I4/mmm | Nb-Pd | 0.092599 | null | null | -0.000026 | 8,328.972027 | 184.405258 |
[
[
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[
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[
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[
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] | [
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[
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] | [
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55,
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46,
9
] | [
1,
1,
1
] | alex<agm002473088> | Pm-3m | Cs-F-Pd | 0.085447 | null | null | 0 | 6,242.966496 | 19.035191 |
[
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[
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-1.2438419346839162... | [
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0,
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[
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] | [
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55,
55,
46,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002271223> | I4/mmm | Cs-F-Pd | 0.036193 | null | null | 0.004346 | 5,515.257781 | 22.002466 |
[
[
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[
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[
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-3.9876758... | [
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[
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] | [
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46,
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9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002211120> | R-3m | Cs-F-Pd | 0 | null | null | 0.006557 | 5,150.570606 | 23.297756 |
[
[
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[
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[
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[
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] | [
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55,
46,
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9,
9,
9
] | [
1,
1,
1
] | alex<agm003440457> | P4/mmm | Cs-F-Pd | 0 | null | null | 0 | 5,711.904965 | 22.371727 |
[
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[
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[
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0.6238808990632781,... | [
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[
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] | [
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55,
46,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm001083734> | I4/mmm | Cs-F-Pd | 0.078189 | null | null | 0.000481 | 5,711.904965 | 34.591244 |
[
[
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[
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[
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[
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[
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[
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0,
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] | [
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55,
55,
46,
46,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003350351> | Cmmm | Cs-F-Pd | 0.09534 | null | null | 0.001156 | 5,767.952697 | 44.644993 |
[
[
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[
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[
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[
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-2.5575006921228525,
6.21845... | [
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[
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] | [
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21,
21,
21,
21,
21,
25,
52,
52
] | [
1,
1,
1
] | mp-1206500 | P-62m | Mn-Sc-Te | 0 | 0 | null | null | 4,420.236534 | 68.748314 |
[
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[
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[
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2.001066365,
... | [
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[
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0,
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] | [
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46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002166852> | Cmmm | Nb-Pd | 0 | null | null | -0.00008 | 8,118.918952 | 183.307022 |
[
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[
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[
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[
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-4.96988259402701... | [
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[
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] | [
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21,
25,
25,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003727402> | R-3 | Mn-Sc-Te | 0.071116 | null | null | 0.028665 | 4,509.917834 | 39.32975 |
[
[
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[
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[
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[
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[
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... | [
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[
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] | [
31,
47,
47,
47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1207208 | Fm-3m | Ag-F-Ga | 0.074968 | 0 | null | 0.000001 | 1,491.186475 | 49.100044 |
[
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[
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[
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-3.2928804915856875,... | [
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[
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] | [
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47,
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9,
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9
] | [
1,
1,
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] | alex<agm003571526> | Fmmm | Ag-F-Ga | 0.012007 | null | null | -0 | 1,491.186475 | 43.664787 |
[
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[
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[
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0,
3.873286... | [
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[
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] | [
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9,
9,
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003368870> | C2/m | Ag-F-Ga | 0.019524 | null | null | 0.003483 | 1,502.033927 | 37.304329 |
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[
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-2.54462498171158
],
[
1.0021130246801326,
-5.145328345748828,
-3.8312205478404... | [
[
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0,
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[
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[
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0,
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] | [
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31,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003740530> | C2/m | Ag-F-Ga | 0.018215 | null | null | -0 | 1,567.442446 | 36.067295 |
[
[
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0
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[
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[
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[
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[
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-4.581686810... | [
[
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[
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[
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47,
47,
47,
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9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003688670> | R-3 | Ag-F-Ga | 0 | null | null | 0.010424 | 1,461.021048 | 39.100929 |
[
[
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[
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[
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[
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[
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5.268701312073387,... | [
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0,
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[
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] | [
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47,
47,
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9,
9,
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9,
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9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485449> | P2_1/c | Ag-F-Ga | 0.010502 | null | null | 0.007173 | 1,515.810647 | 32.197086 |
[
[
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[
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[
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[
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[
1.14271... | [
[
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[
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31,
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47,
47,
9,
9,
9,
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9,
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1,
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[
[
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[
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[
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0.709... | [
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[
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59,
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33,
33
] | [
1,
1,
1
] | mp-1209288 | Pnma | As-Pr-Te | 0.061683 | 0.1237 | null | -0.000006 | 3,965.125612 | 49.694931 |
[
[
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[
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[
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... | [
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59,
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33,
33,
33
] | [
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1,
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] | alex<agm003384725> | C2/m | As-Pr-Te | 0.098702 | null | null | -0.000001 | 3,629.774296 | 61.436169 |
[
[
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[
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[
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-4.71149177... | [
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[
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46,
46,
46,
46,
46
] | [
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1,
1
] | alex<agm003299036> | C2/m | Nb-Pd | 0.0468 | null | null | -0 | 8,118.918952 | 183.886459 |
[
[
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[
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[
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] | [
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[
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] | [
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59,
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33
] | [
1,
1,
1
] | alex<agm001948507> | R-3m | As-Pr-Te | 0.02765 | null | null | -0.000003 | 3,713.435483 | 58.194805 |
[
[
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[
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-2.465707210656545,
-9.551449332622... | [
[
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[
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0,
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[
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0,
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] | [
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59,
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33
] | [
1,
1,
1
] | alex<agm005114989> | R3m | As-Pr-Te | 0.067938 | null | null | 0.00037 | 3,713.435483 | 58.907219 |
[
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[
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[
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[
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[
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3.13264616,
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[
2.184365135,
... | [
[
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[
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6.26529232,
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[
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0,
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] | [
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59,
59,
59,
52,
52,
33,
33
] | [
1,
1,
1
] | alex<agm003614010> | Pmmn | As-Pr-Te | 0.047085 | null | null | 0.000105 | 3,713.435483 | 56.418118 |
[
[
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[
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[
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2.812095158780729,
-0.641375798373... | [
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[
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] | [
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59,
59,
52,
33,
33
] | [
1,
1,
1
] | alex<agm003429660> | Immm | As-Pr-Te | 0.026438 | null | null | -0.000001 | 3,620.646249 | 64.769562 |
[
[
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[
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[
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[
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[
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5.065378717489131,
6.5... | [
[
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[
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[
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17,
17
] | [
1,
1,
1
] | mp-1209881 | C2/c | Cl-Nb-Tl | 0.01898 | 2.2092 | null | -0.000007 | 4,833.544063 | 3.829725 |
[
[
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[
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[
-6... | [
[
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[
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[
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] | [
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17,
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17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003220004> | C2/c | Cl-Nb-Tl | 0 | null | null | 0 | 4,833.544063 | 7.663122 |
[
[
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[
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[
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[
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[
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-0.50987160539... | [
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[
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] | [
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17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003768145> | R-3m | Cl-Nb-Tl | 0.047881 | null | null | 0 | 4,833.544063 | 6.469124 |
[
[
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[
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[
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[
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5.16394392810336,
8.94... | [
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[
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] | [
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81,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003486708> | P-3m1 | Cl-Nb-Tl | 0.009345 | null | null | 0.003712 | 5,310.307871 | 10.144309 |
[
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[
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[
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... | [
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[
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] | [
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] | [
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1,
1
] | mp-1206532 | I4/mmm | F-Ni-Tl | 0 | 0 | null | null | 5,260.823283 | 44.03669 |
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